@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3347 40 42 1 SMALL USER_CHARGES @ATOM 1 N1 3.2231 1.3929 0.6092 N.2 1 noname -0.2264 2 C1 2.1191 2.1809 0.6022 C.2 1 noname 0.0553 3 C2 3.1481 0.0430 0.5852 C.2 1 noname 0.0578 4 N2 2.2610 3.5269 0.6253 N.3 1 noname -0.0980 5 C3 0.8431 1.5830 0.5692 C.2 1 noname -0.0044 6 N3 1.9351 -0.5539 0.5533 N.2 1 noname -0.2432 7 C4 3.5260 4.1739 0.6503 C.3 1 noname 0.0281 8 C5 0.7891 0.1681 0.5443 C.2 1 noname 0.0234 9 C6 -0.3698 2.2970 0.5583 C.2 1 noname 0.0246 10 C7 3.3399 5.6379 0.6854 C.2 1 noname -0.0567 11 C8 -0.4478 -0.4948 0.5103 C.2 1 noname 0.0083 12 N4 -1.5468 1.6241 0.5234 N.2 1 noname -0.2578 13 C9 3.6998 6.4689 -0.4024 C.2 1 noname -0.0262 14 C10 2.7849 6.2249 1.8424 C.2 1 noname -0.0563 15 C11 -1.6238 0.2711 0.4983 C.2 1 noname 0.0377 16 N5 4.2188 5.9520 -1.5444 N.3 1 noname -0.1374 17 C12 3.5088 7.8619 -0.3164 C.2 1 noname -0.0662 18 C13 2.5968 7.6139 1.9224 C.2 1 noname -0.0899 19 N6 -2.8258 -0.3177 0.4644 N.3 1 noname -0.1172 20 C14 5.6327 5.9360 -1.7273 C.3 1 noname -0.0087 21 C15 3.3408 5.4340 -2.5423 C.3 1 noname -0.0087 22 C16 2.9598 8.4339 0.8425 C.2 1 noname -0.0643 23 H1 3.9990 -0.5208 0.5913 H 1 noname 0.1062 24 H2 1.4640 4.0789 0.6203 H 1 noname 0.1300 25 H3 4.0939 3.8709 -0.2315 H 1 noname 0.0483 26 H4 4.0839 3.8630 1.5353 H 1 noname 0.0483 27 H5 -0.3778 3.3170 0.5763 H 1 noname 0.0848 28 H6 -0.4899 -1.5147 0.4924 H 1 noname 0.0679 29 H7 2.5199 5.6370 2.6334 H 1 noname 0.0626 30 H8 3.7678 8.4619 -1.1013 H 1 noname 0.0639 31 H9 2.1968 8.0279 2.7645 H 1 noname 0.0622 32 H10 -2.8949 -1.2846 0.4474 H 1 noname 0.1257 33 H11 -3.6278 0.2262 0.4574 H 1 noname 0.1257 34 H12 5.8986 5.4861 -2.6832 H 1 noname 0.0398 35 H13 6.0216 6.9550 -1.7043 H 1 noname 0.0398 36 H14 6.1016 5.3571 -0.9293 H 1 noname 0.0398 37 H15 3.9007 5.0561 -3.3972 H 1 noname 0.0398 38 H16 2.7467 4.6171 -2.1303 H 1 noname 0.0398 39 H17 2.6698 6.2221 -2.8872 H 1 noname 0.0398 40 H18 2.8247 9.4429 0.8986 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 23 1 7 4 7 1 8 4 24 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 1 13 7 25 1 14 7 26 1 15 8 11 2 16 9 12 1 17 9 27 1 18 10 13 2 19 10 14 1 20 11 15 1 21 11 28 1 22 12 15 2 23 13 16 1 24 13 17 1 25 14 18 2 26 14 29 1 27 15 19 1 28 16 20 1 29 16 21 1 30 17 22 2 31 17 30 1 32 18 22 1 33 18 31 1 34 19 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1